N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide

C31H40N2O5 — CID 59772990

IUPACN-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2cc3ccccc3o2)C[C@@H]2CCCN2CC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C31H40N2O5/c1-35-28-17-24(18-29(36-2)30(28)37-3)31(34)33(21-26-16-23-12-7-8-14-27(23)38-26)20-25-13-9-15-32(25)19-22-10-5-4-6-11-22/h7-8,12,14,16-18,22,25H,4-6,9-11,13,15,19-21H2,1-3H3/t25-/m0/s1
InChIKeyIBRZPWHDZHDLAF-VWLOTQADSA-N
MW520.67 g/mol
LogP6.15
Rot. Bonds10

About N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 59772990) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID59772990
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC NameN-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2cc3ccccc3o2)C[C@@H]2CCCN2CC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C31H40N2O5/c1-35-28-17-24(18-29(36-2)30(28)37-3)31(34)33(21-26-16-23-12-7-8-14-27(23)38-26)20-25-13-9-15-32(25)19-22-10-5-4-6-11-22/h7-8,12,14,16-18,22,25H,4-6,9-11,13,15,19-21H2,1-3H3/t25-/m0/s1
InChIKeyIBRZPWHDZHDLAF-VWLOTQADSA-N
XLogP6.15
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 59772990) is N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(Cc2cc3ccccc3o2)C[C@@H]2CCCN2CC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is IBRZPWHDZHDLAF-VWLOTQADSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-35-28-17-24(18-29(36-2)30(28)37-3)31(34)33(21-26-16-23-12-7-8-14-27(23)38-26)20-25-13-9-15-32(25)19-22-10-5-4-6-11-22/h7-8,12,14,16-18,22,25H,4-6,9-11,13,15,19-21H2,1-3H3/t25-/m0/s1.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 520.67 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 59772990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).